LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-73-g36fa601fe0)
  using 1 OpenMP thread(s) per MPI task
# monolayer MoS2
units           metal
boundary        p p f
processors      * * 1
atom_modify map array

atom_style      atomic
read_data       single_layer_MoS2.data
Reading data file ...
  triclinic box = (0 0 -100) to (51.15232 44.299209 100) with tilt (25.57616 0 0)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:219)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  768 atoms
  read_data CPU = 0.002 seconds

mass            * 32.065        # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
mass            1 95.94         # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg

########################## Define potentials ################################
pair_style      rebomos
pair_coeff      * * MoS.rebomos Mo S S
Reading rebomos potential file MoS.rebomos with DATE: 2013-11-04
#########################################################################

### Simulation settings ####
timestep        0.001
velocity        all create 300.0 12345 loop geom

############################

# Output
thermo          500
thermo_style    custom step etotal pe ke temp
thermo_modify   lost warn

###### Run molecular dynamics ######
fix             thermostat all nve
run             5000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13.4
  ghost atom cutoff = 13.4
  binsize = 6.7, bins = 12 7 30
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair rebomos, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.045 | 4.045 | 4.045 Mbytes
   Step         TotEng         PotEng         KinEng          Temp     
         0  -5466.9785     -5496.7212      29.742759      300          
       500  -5466.964      -5482.6985      15.734505      158.7059     
      1000  -5466.9615     -5480.9492      13.98763       141.08607    
      1500  -5466.964      -5482.6912      15.727258      158.63281    
      2000  -5466.9657     -5483.3606      16.394878      165.36675    
      2500  -5466.9624     -5481.6253      14.662948      147.89765    
      3000  -5466.9642     -5482.7515      15.7873        159.23842    
      3500  -5466.9654     -5483.3789      16.413502      165.5546     
      4000  -5466.9628     -5481.848       14.885236      150.13977    
      4500  -5466.9648     -5483.5045      16.539775      166.82825    
      5000  -5466.9649     -5483.4932      16.528298      166.71249    
Loop time of 5.69326 on 4 procs for 5000 steps with 768 atoms

Performance: 75.879 ns/day, 0.316 hours/ns, 878.231 timesteps/s, 674.482 katom-step/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2611     | 5.3666     | 5.4358     |   3.0 | 94.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23476    | 0.30106    | 0.40642    |  12.8 |  5.29
Output  | 0.00014996 | 0.0004478  | 0.0013353  |   0.0 |  0.01
Modify  | 0.0068861  | 0.0069917  | 0.0072247  |   0.2 |  0.12
Other   |            | 0.01814    |            |       |  0.32

Nlocal:            192 ave         194 max         190 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:            710 ave         712 max         708 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:        35456 ave       35824 max       35088 min
Histogram: 1 0 0 0 0 2 0 0 0 1

Total # of neighbors = 141824
Ave neighs/atom = 184.66667
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:05
